Biomedical subjects

Chunhui Lu

Publications and source records attributed to Chunhui Lu.

2 recordsLinked to original sources

PubMed2006

Novel distance-based atom-type topological indices DAI for QSPR/QSAR studies of alcohols.

In this work, we propose a distance-based atom-type topological index (DAI) for quantitative structure-property/activity relationship (QSPR/QSAR) studies. The newly constructed index, which codes the structural environment of each atom type in a molecule, can be calculated simply. These atom-type topological indices, along with our recently proposed Lu index, were used to construct QSPR/QSAR models for several representative physical properties and biological activities of several data sets of alcohols with a range of non-hydrogen atoms by using multiple linear regression (MLR) analysis. The efficiency of these indices is verified by high quality QSPR models. The results indicate that the combined use of Lu and DAI indices promises to be a useful method for QSPR/QSAR analysis of complex compounds.

Alcohols↗

PubMed2005

QSPR study on soil sorption coefficient for persistent organic pollutants.

Quantitative structure-property relationship (QSPR) models of soil sorption coefficients for 32 persistent organic pollutants were constructed using our recently introduced Lu index and novel distance-based atom-type DAI topological indices. Using multiple linear regression technique, a 6-variable model was obtained with the correlation coefficient of estimations (R) being 0.95, and the standard error of estimations (s) being 0.23, and the correlation coefficient (R(cv)) and the standard error (s(cv)) in the leave-4-out cross-validation procedure are 0.90 and 0.31, respectively. The results in this study indicate that soil sorption coefficients of POPs are dominated by molecular size while some DAI indices have smaller influence.

Adsorption↗